LAMMPS (18 Feb 2013)
# Cu2O crystal, qeq on, minimizes, then calculates elastic constants

units		metal
atom_style	charge
dimension       3
boundary        p p p

read_data	data.Cu2O
  triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0)
  1 by 2 by 2 MPI processor grid
  1296 atoms
mass		1 63.54
group    	type1 type 1
864 atoms in group type1
compute   	charge1 type1 property/atom q
compute   	q1 type1 reduce ave c_charge1
mass		2 16.00
group    	type2 type 2
432 atoms in group type2
compute   	charge2 type2 property/atom q
compute   	q2 type2 reduce ave c_charge2

velocity	all create 1.0 277387

pair_style	comb
pair_coeff	* * ffield.comb Cu O

neighbor	0.5 bin
neigh_modify	every 20 delay 0 check no

timestep        0.00020

thermo_style	custom step temp etotal pe evdwl ecoul c_q1 c_q2 lx ly lz vol
thermo_modify	norm yes
thermo		1
fix   		1 all nve
fix   	 	2 all qeq/comb 1 0.0001

#dump		1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
#dump_modify	1 element Cu O

run		2
Memory usage per processor = 3.94168 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume 
       0            1   -3.8383547   -3.8384838   -1.1478494   -2.6906344    0.7228352   -1.4456704        25.62        25.62        25.62    16816.568 
       1   0.99939067   -3.8453114   -3.8454405  -0.98378996   -2.8616505   0.72283606   -1.4456721        25.62        25.62        25.62    16816.568 
       2    0.9975671   -3.8453114   -3.8454402  -0.98378316   -2.8616571   0.72283727   -1.4456745        25.62        25.62        25.62    16816.568 
Loop time of 0.0779197 on 4 procs for 2 steps with 1296 atoms

Pair  time (%) = 0.0256954 (32.9768)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.00067848 (0.870742)
Outpt time (%) = 6.35386e-05 (0.0815436)
Other time (%) = 0.0514823 (66.0709)

Nlocal:    324 ave 324 max 324 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    4943 ave 4943 max 4943 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  202608 ave 202608 max 202608 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 810432
Ave neighs/atom = 625.333
Neighbor list builds = 0
Dangerous builds = 0

unfix   	1
fix		1 all box/relax aniso 0.0 vmax 0.001
minimize	1.0e-14  1.0e-20  1000  10000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 5.27942 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume 
       2    0.9975671   -3.8453114   -3.8454402  -0.98377395   -2.8616663   0.72283727   -1.4456745        25.62        25.62        25.62    16816.568 
       3    0.9975671   -3.8453323   -3.8454611  -0.98048803   -2.8649731   0.72283727   -1.4456745     25.59438     25.59438     25.59438    16766.169 
       4    0.9975671   -3.8453323   -3.8454611  -0.98048803   -2.8649731   0.72283727   -1.4456745     25.59438     25.59438     25.59438    16766.169 
Loop time of 0.202277 on 4 procs for 2 steps with 1296 atoms

Minimization stats:
  Stopping criterion = linesearch alpha is zero
  Energy initial, next-to-last, final = 
        -3.84544021729     -3.84546110694     -3.84546110694
  Force two-norm initial, final = 14.2445 25.7657
  Force max component initial, final = 8.22308 14.8753
  Final line search alpha, max atom move = 1.64125e-08 2.44141e-07
  Iterations, force evaluations = 2 14

Pair  time (%) = 0.194534 (96.1723)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.00576496 (2.85004)
Outpt time (%) = 3.05772e-05 (0.0151165)
Other time (%) = 0.00194705 (0.962565)

Nlocal:    324 ave 331 max 321 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost:    4943 ave 4946 max 4936 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  202608 ave 207074 max 200694 min
Histogram: 1 2 0 0 0 0 0 0 0 1

Total # of neighbors = 810432
Ave neighs/atom = 625.333
Neighbor list builds = 0
Dangerous builds = 0
min_modify	dmax 0.2 line quadratic

unfix		1
fix   		1 all nve
run		1
Memory usage per processor = 4.25229 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume 
       4    0.9975671   -3.8453323   -3.8454611  -0.98048803   -2.8649731   0.72283983   -1.4456797     25.59438     25.59438     25.59438    16766.169 
       5   0.99455526   -3.8453323   -3.8454607  -0.98046814   -2.8649926   0.72284124   -1.4456825     25.59438     25.59438     25.59438    16766.169 
Loop time of 0.0442772 on 4 procs for 1 steps with 1296 atoms

Pair  time (%) = 0.013078 (29.5366)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.000556648 (1.25719)
Outpt time (%) = 3.05772e-05 (0.0690585)
Other time (%) = 0.030612 (69.1372)

Nlocal:    324 ave 331 max 321 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost:    4943 ave 4946 max 4936 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  202608 ave 207074 max 200694 min
Histogram: 1 2 0 0 0 0 0 0 0 1

Total # of neighbors = 810432
Ave neighs/atom = 625.333
Neighbor list builds = 0
Dangerous builds = 0

unfix  		1
unfix  		2
#undump	  	1

### copy lines after this to any input script for elastic calculations ###
## 		Elastic constants calculations: strain box, measure box stress
##		strain x, measure s_x, s_y, s_z, s_yz:
##                calculates C11, C12, C13 and C14

fix  		2 all deform 1 x scale 1.0001 remap x
compute   	perfx all stress/atom pair
compute   	fx all reduce sum 		c_perfx[1] c_perfx[2] c_perfx[3] 		c_perfx[4] c_perfx[5] c_perfx[6]
thermo_style	custom  step lx ly lz xy xz yz 		c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:663)
run		10
Memory usage per processor = 4.48932 Mbytes
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] 
       5     25.59438     25.59438     25.59438            0            0            0    -23809505    -23809514    -23809500   -57057.965   -66762.055    -48486.82 
       6    25.594636     25.59438     25.59438            0            0            0    -23809505    -23809514    -23809500   -57057.965   -66762.055    -48486.82 
       7    25.594892     25.59438     25.59438            0            0            0    -23480575    -23788468    -23788455   -57056.822   -66760.719    -48482.06 
       8    25.595148     25.59438     25.59438            0            0            0    -23151645    -23767428    -23767415    -57055.68   -66759.384   -48477.299 
       9    25.595404     25.59438     25.59438            0            0            0    -22822715    -23746393    -23746380   -57054.538    -66758.05   -48472.539 
      10     25.59566     25.59438     25.59438            0            0            0    -22493785    -23725364    -23725351   -57053.397   -66756.716   -48467.778 
      11    25.595916     25.59438     25.59438            0            0            0    -22164855    -23704340    -23704327   -57052.256   -66755.382   -48463.018 
      12    25.596172     25.59438     25.59438            0            0            0    -21835925    -23683322    -23683309   -57051.116   -66754.048   -48458.258 
      13    25.596428     25.59438     25.59438            0            0            0    -21506996    -23662310    -23662296   -57049.976   -66752.714   -48453.499 
      14    25.596684     25.59438     25.59438            0            0            0    -21178067    -23641302    -23641289   -57048.836   -66751.379    -48448.74 
      15     25.59694     25.59438     25.59438            0            0            0    -20849138    -23620300    -23620287   -57047.697   -66750.045   -48443.981 
Loop time of 0.166247 on 4 procs for 10 steps with 1296 atoms

Pair  time (%) = 0.157497 (94.7364)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.00575155 (3.45963)
Outpt time (%) = 0.00286341 (1.72238)
Other time (%) = 0.00013572 (0.0816372)

Nlocal:    324 ave 331 max 321 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost:    4943 ave 4946 max 4936 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  202608 ave 207074 max 200694 min
Histogram: 1 2 0 0 0 0 0 0 0 1

Total # of neighbors = 810432
Ave neighs/atom = 625.333
Neighbor list builds = 0
Dangerous builds = 0

##		strain z, measure s_z: calculates C33

fix  		2 all deform 1 z scale 1.0001 remap x
compute   	perfz all stress/atom pair
compute   	fz all reduce sum 		c_perfz[1] c_perfz[2] c_perfz[3] 		c_perfz[4] c_perfz[5] c_perfz[6]
thermo_style	custom  step lx ly lz xy xz yz 		c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
run		10
Memory usage per processor = 4.96338 Mbytes
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] 
      15     25.59694     25.59438     25.59438            0            0            0    -20520209    -23599304    -23599291   -57046.557   -66748.711   -48439.223 
      16     25.59694     25.59438    25.594636            0            0            0    -20520209    -23599304    -23599291   -57046.557   -66748.711   -48439.223 
      17     25.59694     25.59438    25.594892            0            0            0    -20499216    -23578254    -23270413   -57040.958   -66747.376   -48438.253 
      18     25.59694     25.59438    25.595148            0            0            0    -20478228    -23557209    -22941536   -57035.359   -66746.041   -48437.283 
      19     25.59694     25.59438    25.595404            0            0            0    -20457246    -23536169    -22612658    -57029.76   -66744.706   -48436.313 
      20     25.59694     25.59438     25.59566            0            0            0    -20436270    -23515135    -22283781   -57024.162   -66743.371   -48435.343 
      21     25.59694     25.59438    25.595916            0            0            0    -20415299    -23494106    -21954904   -57018.563   -66742.035   -48434.374 
      22     25.59694     25.59438    25.596172            0            0            0    -20394333    -23473083    -21626027   -57012.964     -66740.7   -48433.404 
      23     25.59694     25.59438    25.596428            0            0            0    -20373373    -23452065    -21297150   -57007.366   -66739.366   -48432.435 
      24     25.59694     25.59438    25.596684            0            0            0    -20352419    -23431053    -20968274   -57001.768   -66738.031   -48431.466 
      25     25.59694     25.59438     25.59694            0            0            0    -20331470    -23410046    -20639397    -56996.17   -66736.696   -48430.497 
Loop time of 0.16598 on 4 procs for 10 steps with 1296 atoms

Pair  time (%) = 0.157451 (94.8617)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.00552714 (3.33001)
Outpt time (%) = 0.00287336 (1.73115)
Other time (%) = 0.00012809 (0.0771722)

Nlocal:    324 ave 331 max 321 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost:    4943 ave 4946 max 4936 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  202608 ave 207074 max 200694 min
Histogram: 1 2 0 0 0 0 0 0 0 1

Total # of neighbors = 810432
Ave neighs/atom = 625.333
Neighbor list builds = 0
Dangerous builds = 0

##		strain yz, measure s_yz: calculates C44

fix  		2 all deform 1 yz erate 0.0001 remap x
compute   	perfyz all stress/atom pair
compute   	fyz all reduce sum 		c_perfyz[1] c_perfyz[2] c_perfyz[3] 		c_perfyz[4] c_perfyz[5] c_perfyz[6]
thermo_style	custom  step lx ly lz xy xz yz 		c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
run		10
Memory usage per processor = 5.43744 Mbytes
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] 
      25     25.59694     25.59438     25.59694            0            0            0    -20310526    -23389045    -20310521   -56990.572   -66735.361   -48429.528 
      26     25.59694     25.59438     25.59694            0            0 5.1193879e-07    -20310526    -23389045    -20310521   -56990.572   -66735.361   -48429.528 
      27     25.59694     25.59438     25.59694            0            0 1.0238776e-06    -20310526    -23389045    -20310521   -56990.566   -66735.355    -48165.06 
      28     25.59694     25.59438     25.59694            0            0 1.5358164e-06    -20310526    -23389045    -20310521   -56990.561   -66735.349   -47900.593 
      29     25.59694     25.59438     25.59694            0            0 2.0477552e-06    -20310526    -23389045    -20310521   -56990.555   -66735.343   -47636.125 
      30     25.59694     25.59438     25.59694            0            0 2.559694e-06    -20310526    -23389045    -20310521   -56990.549   -66735.337   -47371.657 
      31     25.59694     25.59438     25.59694            0            0 3.0716328e-06    -20310526    -23389045    -20310521   -56990.544   -66735.331    -47107.19 
      32     25.59694     25.59438     25.59694            0            0 3.5835716e-06    -20310526    -23389045    -20310521   -56990.538   -66735.325   -46842.722 
      33     25.59694     25.59438     25.59694            0            0 4.0955103e-06    -20310526    -23389045    -20310521   -56990.532   -66735.319   -46578.254 
      34     25.59694     25.59438     25.59694            0            0 4.6074491e-06    -20310526    -23389045    -20310521   -56990.527   -66735.313   -46313.787 
      35     25.59694     25.59438     25.59694            0            0 5.1193879e-06    -20310526    -23389045    -20310521   -56990.521   -66735.307   -46049.319 
Loop time of 0.166387 on 4 procs for 10 steps with 1296 atoms

Pair  time (%) = 0.158143 (95.0453)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.00517648 (3.11111)
Outpt time (%) = 0.00292784 (1.75965)
Other time (%) = 0.000139594 (0.0838971)

Nlocal:    324 ave 331 max 321 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost:    4943 ave 4946 max 4936 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  202608 ave 207074 max 200694 min
Histogram: 1 2 0 0 0 0 0 0 0 1

Total # of neighbors = 810432
Ave neighs/atom = 625.333
Neighbor list builds = 0
Dangerous builds = 0

##		strain xy, measure s_xy: calculates C66

fix  		2 all deform 1 xy erate 0.0001 remap x
compute   	perfxy all stress/atom pair
compute   	fxy all reduce sum 		c_perfxy[1] c_perfxy[2] c_perfxy[3] 		c_perfxy[4] c_perfxy[5] c_perfxy[6]
thermo_style	custom  step lx ly lz xy xz yz 		c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
run		10
Memory usage per processor = 5.9115 Mbytes
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] 
      35     25.59694     25.59438     25.59694            0            0 5.1193879e-06    -20310526    -23389045    -20310521   -56990.515   -66735.301   -45784.851 
      36     25.59694     25.59438     25.59694 5.118876e-07            0 5.1193879e-06    -20310526    -23389045    -20310521   -56990.515   -66735.301   -45784.851 
      37     25.59694     25.59438     25.59694 1.0237752e-06            0 5.1193879e-06    -20310526    -23389045    -20310521   -56726.109   -66735.297   -45784.844 
      38     25.59694     25.59438     25.59694 1.5356628e-06            0 5.1193879e-06    -20310526    -23389045    -20310521   -56461.703   -66735.293   -45784.837 
      39     25.59694     25.59438     25.59694 2.0475504e-06            0 5.1193879e-06    -20310526    -23389045    -20310521   -56197.297   -66735.289    -45784.83 
      40     25.59694     25.59438     25.59694 2.559438e-06            0 5.1193879e-06    -20310526    -23389045    -20310521   -55932.891   -66735.285   -45784.823 
      41     25.59694     25.59438     25.59694 3.0713256e-06            0 5.1193879e-06    -20310526    -23389045    -20310521   -55668.485   -66735.281   -45784.816 
      42     25.59694     25.59438     25.59694 3.5832132e-06            0 5.1193879e-06    -20310526    -23389045    -20310521   -55404.079   -66735.277   -45784.809 
      43     25.59694     25.59438     25.59694 4.0951008e-06            0 5.1193879e-06    -20310526    -23389045    -20310521   -55139.672   -66735.273   -45784.802 
      44     25.59694     25.59438     25.59694 4.6069884e-06            0 5.1193879e-06    -20310526    -23389045    -20310521   -54875.266   -66735.269   -45784.795 
      45     25.59694     25.59438     25.59694 5.118876e-06            0 5.1193879e-06    -20310526    -23389045    -20310521    -54610.86   -66735.265   -45784.788 
Loop time of 0.166469 on 4 procs for 10 steps with 1296 atoms

Pair  time (%) = 0.160847 (96.6229)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.00259542 (1.5591)
Outpt time (%) = 0.00287849 (1.72914)
Other time (%) = 0.000147939 (0.0888686)

Nlocal:    324 ave 331 max 321 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost:    4943 ave 4946 max 4936 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  202608 ave 207074 max 200694 min
Histogram: 1 2 0 0 0 0 0 0 0 1

Total # of neighbors = 810432
Ave neighs/atom = 625.333
Neighbor list builds = 0
Dangerous builds = 0
